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Chemical structure of SETDB1-TTD-IN-1

GC64893

SETDB1-TTD-IN-1

Also known as 2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

SETDB1-TTD-IN-1 is a potent, selective and endogenous binder competitive inhibitor of SET domain bifurcated protein 1 tandem tudor domain (SETDB1-TTD), with a Kd of 88 nM· SETDB1-TTD-IN-1 can be used for the research of biological functions and disease associations of SETDB1-TTD

ChemicalCAS2755823-12-0MW469.58FormulaC28H31N5O2
CAS number
2755823-12-0
Molecular weight
469.58
Formula
C28H31N5O2
Solubility
DMSO ： 125 mg/mL (266·20 mM; Need ultrasonic)
InChIKey
NBDJDKAXIGWAIM-XZOQPEGZSA-N
Catalogue number
GC64893
Brand
GLPBIO
Computed properties PubChem CID 155884456 · XLogP 3.9 · TPSA 73 Ų · H-bond donors 2
XLogP
3.9
TPSA
73 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
35

SMILES CN1C[C@H](C[C@H](C1)NC2=NC3=C(C(=O)N2CC=C)NC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5

Computed descriptors from PubChem (CID 155884456), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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